{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/c" } "basis-atom-coordinates" { "source-value" [ [ 0.469407 0.707011 0.117236 ] [ 0.530593 0.207011 0.382764 ] [ 0.469407 0.792989 0.617236 ] [ 0.530593 0.292989 0.882764 ] [ 0 0.5 0.5 ] [ 0 0 0 ] [ 0.803506 0.042126 0.796874 ] [ 0.802055 0.03942 0.106043 ] [ 0.196494 0.542126 0.703126 ] [ 0.197945 0.96058 0.893957 ] [ 0.197945 0.53942 0.393957 ] [ 0.802055 0.46058 0.606043 ] [ 0.196494 0.957874 0.203126 ] [ 0.803506 0.457874 0.296874 ] [ 0.105203 0.224165 0.532015 ] [ 0.105203 0.275835 0.032015 ] [ 0.894797 0.775835 0.467985 ] [ 0.894797 0.724165 0.967985 ] [ 0.316772 0.933284 0.317959 ] [ 0.316772 0.566716 0.817959 ] [ 0.683228 0.066716 0.682041 ] [ 0.683228 0.433284 0.182041 ] [ 0.316732 0.566177 0.337708 ] [ 0.683268 0.433823 0.662292 ] [ 0.683268 0.066177 0.162292 ] [ 0.316732 0.933823 0.837708 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "Pt" "Pt" "C" "C" "C" "C" "C" "C" "C" "C" "I" "I" "I" "I" "N" "N" "N" "N" "N" "N" "N" "N" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.41999025798 "source-unit" "angstrom" } "b" { "source-value" 9.50645669 "source-unit" "angstrom" } "c" { "source-value" 9.06048555955 "source-unit" "angstrom" } "beta" { "source-value" 107.557681274 "source-unit" "degree" } }